(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one

C26H31FN2O3 — CID 58432822

IUPAC(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCC1=C[C@]2(CCN(Cc3ccc(O)c(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C26H31FN2O3/c1-17(2)32-24-12-20(8-9-23(24)30)16-28-11-10-26(15-19(28)4)14-18(3)25(31)29(26)22-7-5-6-21(27)13-22/h5-9,12-14,17,19,30H,10-11,15-16H2,1-4H3/t19-,26-/m0/s1
InChIKeyPXXVYKWWEFNAKS-SIBVEZHUSA-N
MW438.54 g/mol
LogP5.03
Rot. Bonds5

About (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one

(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 58432822) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID58432822
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCC1=C[C@]2(CCN(Cc3ccc(O)c(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C26H31FN2O3/c1-17(2)32-24-12-20(8-9-23(24)30)16-28-11-10-26(15-19(28)4)14-18(3)25(31)29(26)22-7-5-6-21(27)13-22/h5-9,12-14,17,19,30H,10-11,15-16H2,1-4H3/t19-,26-/m0/s1
InChIKeyPXXVYKWWEFNAKS-SIBVEZHUSA-N
XLogP5.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one with MolForge

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Related Compounds

4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 151020547
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 57475556
(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
CID 66930807
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
CID 66930804
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406362
(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 71137229
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208219
6-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-propan-2-yloxypyridin-3-ol
CID 53483019
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 58432822) is (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one is CC1=C[C@]2(CCN(Cc3ccc(O)c(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)C1=O.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is PXXVYKWWEFNAKS-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-17(2)32-24-12-20(8-9-23(24)30)16-28-11-10-26(15-19(28)4)14-18(3)25(31)29(26)22-7-5-6-21(27)13-22/h5-9,12-14,17,19,30H,10-11,15-16H2,1-4H3/t19-,26-/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 438.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 58432822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).